SRO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OH | CZ3 | sing | 1.36Å | 1.36Å | |
| OH | HOH | sing | 0.97Å | 0.95Å | |
| CZ3 | CE3 | doub | 1.38Å | 1.30Å | Aromatic |
| CZ3 | CH2 | sing | 1.39Å | 1.40Å | Aromatic |
| CH2 | CZ2 | doub | 1.38Å | 1.38Å | Aromatic |
| CH2 | HH2 | sing | 1.08Å | 1.08Å | |
| CZ2 | CE2 | sing | 1.39Å | 1.38Å | Aromatic |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
| CE2 | NE1 | sing | 1.38Å | 1.35Å | Aromatic |
| CE2 | CD2 | doub | 1.41Å | 1.39Å | Aromatic |
| NE1 | CD1 | sing | 1.37Å | 1.35Å | Aromatic |
| NE1 | HNE1 | sing | 0.97Å | 1.00Å | |
| CD1 | CG | doub | 1.34Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CG | CB | sing | 1.51Å | 1.52Å | |
| CG | CD2 | sing | 1.47Å | 1.39Å | Aromatic |
| CD2 | CE3 | sing | 1.40Å | 1.29Å | Aromatic |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CA | NZ | sing | 1.47Å | 1.46Å | |
| CA | HA1 | sing | 1.09Å | 1.10Å | |
| CA | HA2 | sing | 1.09Å | 1.10Å | |
| NZ | HNZ1 | sing | 1.01Å | 1.00Å | |
| NZ | HNZ2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CZ3 | OH | HOH | 109.5° | 114.0° |
| OH | CZ3 | CE3 | 120.9° | 119.9° |
| OH | CZ3 | CH2 | 117.1° | 119.9° |
| CE3 | CZ3 | CH2 | 122.0° | 120.3° |
| CZ3 | CE3 | CD2 | 119.6° | 119.6° |
| CZ3 | CE3 | HE3 | 120.2° | 120.2° |
| CZ3 | CH2 | CZ2 | 119.4° | 120.6° |
| CZ3 | CH2 | HH2 | 120.3° | 119.7° |
| CZ2 | CH2 | HH2 | 120.3° | 119.7° |
| CH2 | CZ2 | CE2 | 117.1° | 120.0° |
| CH2 | CZ2 | HZ2 | 121.5° | 120.0° |
| CE2 | CZ2 | HZ2 | 121.5° | 120.0° |
| CZ2 | CE2 | NE1 | 133.1° | 133.3° |
| CZ2 | CE2 | CD2 | 119.0° | 119.5° |
| NE1 | CE2 | CD2 | 107.9° | 107.1° |
| CE2 | NE1 | CD1 | 108.9° | 109.8° |
| CE2 | NE1 | HNE1 | 125.6° | 125.1° |
| CE2 | CD2 | CG | 108.4° | 106.1° |
| CE2 | CD2 | CE3 | 123.0° | 120.0° |
| CD1 | NE1 | HNE1 | 125.5° | 125.0° |
| NE1 | CD1 | CG | 109.5° | 110.0° |
| NE1 | CD1 | HD1 | 125.2° | 125.0° |
| CG | CD1 | HD1 | 125.2° | 125.0° |
| CD1 | CG | CB | 124.5° | 126.5° |
| CD1 | CG | CD2 | 105.3° | 107.0° |
| CB | CG | CD2 | 130.3° | 126.5° |
| CG | CB | CA | 109.2° | 109.5° |
| CG | CB | HB1 | 109.6° | 109.5° |
| CG | CB | HB2 | 109.6° | 109.5° |
| CG | CD2 | CE3 | 128.6° | 134.0° |
| CD2 | CE3 | HE3 | 120.2° | 120.2° |
| CA | CB | HB1 | 109.6° | 109.5° |
| CA | CB | HB2 | 109.6° | 109.5° |
| CB | CA | NZ | 111.1° | 109.5° |
| CB | CA | HA1 | 109.0° | 109.5° |
| CB | CA | HA2 | 108.6° | 109.5° |
| HB1 | CB | HB2 | 109.3° | 109.4° |
| NZ | CA | HA1 | 108.9° | 109.5° |
| NZ | CA | HA2 | 108.6° | 109.4° |
| CA | NZ | HNZ1 | 109.5° | 111.0° |
| CA | NZ | HNZ2 | 109.5° | 111.0° |
| HA1 | CA | HA2 | 110.7° | 109.5° |
| HNZ1 | NZ | HNZ2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OH | CZ3 | CE3 | CH2 | 179.6° | 179.7° |
| OH | CZ3 | CH2 | CZ2 | 179.9° | 180.0° |
| OH | CZ3 | CH2 | HH2 | 0.1° | 0.1° |
| OH | CZ3 | CE3 | CD2 | 179.8° | 179.8° |
| OH | CZ3 | CE3 | HE3 | 0.1° | 0.0° |
| HOH | OH | CZ3 | CE3 | 58.7° | 90.0° |
| HOH | OH | CZ3 | CH2 | 121.7° | 89.7° |
| CE3 | CZ3 | CH2 | CZ2 | 0.3° | 0.3° |
| CE3 | CZ3 | CH2 | HH2 | 179.7° | 179.8° |
| CZ3 | CE3 | CD2 | CE2 | 0.9° | 0.5° |
| CZ3 | CE3 | CD2 | CG | 179.7° | 179.9° |
| CZ3 | CE3 | CD2 | HE3 | 180.0° | 179.8° |
| CZ3 | CH2 | CZ2 | HH2 | 180.0° | 179.9° |
| CZ3 | CH2 | CZ2 | CE2 | 0.4° | 0.1° |
| CZ3 | CH2 | CZ2 | HZ2 | 179.6° | 179.9° |
| CH2 | CZ3 | CE3 | CD2 | 0.5° | 0.6° |
| CH2 | CZ3 | CE3 | HE3 | 179.5° | 179.7° |
| CH2 | CZ2 | CE2 | HZ2 | 180.0° | 180.0° |
| CH2 | CZ2 | CE2 | NE1 | 178.5° | 179.9° |
| CH2 | CZ2 | CE2 | CD2 | 0.8° | 0.1° |
| HH2 | CH2 | CZ2 | CE2 | 179.6° | 180.0° |
| HH2 | CH2 | CZ2 | HZ2 | 0.4° | 0.1° |
| CZ2 | CE2 | NE1 | CD2 | 177.9° | 180.0° |
| CZ2 | CE2 | NE1 | CD1 | 178.7° | 180.0° |
| CZ2 | CE2 | NE1 | HNE1 | 1.4° | 0.1° |
| CZ2 | CE2 | CD2 | CG | 179.4° | 180.0° |
| CZ2 | CE2 | CD2 | CE3 | 1.1° | 0.3° |
| HZ2 | CZ2 | CE2 | NE1 | 1.5° | 0.0° |
| HZ2 | CZ2 | CE2 | CD2 | 179.2° | 180.0° |
| CE2 | NE1 | CD1 | HNE1 | 180.0° | 179.9° |
| CE2 | NE1 | CD1 | CG | 0.1° | 0.0° |
| CE2 | NE1 | CD1 | HD1 | 179.9° | 180.0° |
| NE1 | CE2 | CD2 | CG | 1.2° | 0.0° |
| NE1 | CE2 | CD2 | CE3 | 179.3° | 179.7° |
| CD2 | CE2 | NE1 | CD1 | 0.8° | 0.0° |
| CD2 | CE2 | NE1 | HNE1 | 179.3° | 179.9° |
| CE2 | CD2 | CG | CD1 | 1.1° | 0.1° |
| CE2 | CD2 | CG | CB | 179.3° | 179.9° |
| CE2 | CD2 | CG | CE3 | 179.5° | 179.6° |
| CE2 | CD2 | CE3 | HE3 | 179.1° | 179.7° |
| NE1 | CD1 | CG | HD1 | 180.0° | 180.0° |
| NE1 | CD1 | CG | CB | 179.7° | 179.9° |
| NE1 | CD1 | CG | CD2 | 0.6° | 0.1° |
| HNE1 | NE1 | CD1 | CG | 180.0° | 179.9° |
| HNE1 | NE1 | CD1 | HD1 | 0.0° | 0.1° |
| CD1 | CG | CB | CD2 | 179.5° | 179.9° |
| CD1 | CG | CD2 | CE3 | 179.4° | 179.7° |
| CD1 | CG | CB | CA | 26.3° | 95.0° |
| CD1 | CG | CB | HB1 | 146.3° | 25.1° |
| CD1 | CG | CB | HB2 | 93.8° | 145.0° |
| HD1 | CD1 | CG | CB | 0.3° | 0.1° |
| HD1 | CD1 | CG | CD2 | 179.3° | 180.0° |
| CB | CG | CD2 | CE3 | 0.2° | 0.4° |
| CG | CB | CA | HB1 | 120.0° | 120.0° |
| CG | CB | CA | HB2 | 120.1° | 120.0° |
| CG | CB | HB1 | HB2 | 120.1° | 120.0° |
| CG | CB | CA | NZ | 174.6° | 180.0° |
| CG | CB | CA | HA1 | 65.4° | 60.0° |
| CG | CB | CA | HA2 | 55.2° | 60.0° |
| CG | CD2 | CE3 | HE3 | 0.3° | 0.1° |
| CD2 | CG | CB | CA | 154.2° | 84.9° |
| CD2 | CG | CB | HB1 | 34.2° | 155.0° |
| CD2 | CG | CB | HB2 | 85.7° | 35.1° |
| CA | CB | HB1 | HB2 | 120.1° | 120.0° |
| CB | CA | NZ | HA1 | 120.0° | 120.0° |
| CB | CA | NZ | HA2 | 119.4° | 120.0° |
| CB | CA | HA1 | HA2 | 119.4° | 120.0° |
| CB | CA | NZ | HNZ1 | 91.5° | 56.1° |
| CB | CA | NZ | HNZ2 | 148.5° | 180.0° |
| HB1 | CB | CA | NZ | 54.6° | 60.0° |
| HB1 | CB | CA | HA1 | 174.6° | 180.0° |
| HB1 | CB | CA | HA2 | 64.7° | 60.0° |
| HB2 | CB | CA | NZ | 65.3° | 60.0° |
| HB2 | CB | CA | HA1 | 54.7° | 60.0° |
| HB2 | CB | CA | HA2 | 175.3° | 179.9° |
| NZ | CA | HA1 | HA2 | 119.3° | 120.0° |
| CA | NZ | HNZ1 | HNZ2 | 120.0° | 124.0° |
| HA1 | CA | NZ | HNZ1 | 28.5° | 63.9° |
| HA1 | CA | NZ | HNZ2 | 91.5° | 60.0° |
| HA2 | CA | NZ | HNZ1 | 149.1° | 176.0° |
| HA2 | CA | NZ | HNZ2 | 29.1° | 60.0° |
